5284486
  -OEChem-05032421372D

 49 52  0     1  0  0  0  0  0999 V2000
    7.1640    1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    0.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591   -0.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    0.9333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4714   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.8783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0550    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -1.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -1.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -1.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    2.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -3.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  1  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  3  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgDAGiBCAAgAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YNVGQYHLRCDXFQ-JBKQDOAHSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
284.214015512

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C#C)O)CCC4=CCCCC34

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=CCCC[C@H]34

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.214015512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  6
10  31  5
2  22  6
3  13  5
4  23  5
5  24  6

$$$$